Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003533

Phytochemical name: Sanguinarine

Synonymous chemical names:
sanguinarine, Sanguinarine

External chemical identifiers:
CID:CID_5154, ChEMBL:CHEMBL417799, ChEBI:CHEBI:17183, ZINC:ZINC000000000706, FDASRS:AV9VK043SS, SureChEMBL:SCHEMBL123241, MolPort-002-526-863

---

Chemical structure information

SMILES:
C[n+]1cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2

InChI:
InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1

InChIKey:
INVGWHRKADIJHF-UHFFFAOYSA-N

DeepSMILES:
C[n+]cccOCOc5ccc9cc%13cccOCOc5cc9cc%13

Functional groups:
c[n+](C)c, c1cOCO1

Link to spectral information:
MSBNK-Keio_Univ-KO009240, MSBNK-Keio_Univ-KO009239, MSBNK-Keio_Univ-KO009238, MSBNK-Keio_Univ-KO009237, MSBNK-Keio_Univ-KO004026, MSBNK-Keio_Univ-KO004023, MSBNK-Keio_Univ-KO004024, MSBNK-Keio_Univ-KO009241, MSBNK-Keio_Univ-KO004022, MSBNK-IPB_Halle-PB002202, MSBNK-IPB_Halle-PB002201, MSBNK-Keio_Univ-KO004025, MSBNK-RIKEN_NPDepo-CB000090

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(c[nH+]c3c4cc5c(cc4ccc23)OCO5)c2c1OCO2

Scaffold Graph/Node level:
C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1

Scaffold Graph level:
C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Benzophenanthridine alkaloids

ClassyFire Subclass: Quaternary benzophenanthridine alkaloids

NP-Likeness score: 1.059

---

Chemical structure download